ACCESSION: MSBNK-LCSB-LU036156
RECORD_TITLE: CP-671305; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 361
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4428
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4426
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-671305
CH$NAME: (2R)-2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H19FN2O7
CH$EXACT_MASS: 454.1176
CH$SMILES: C[C@@H](OC1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C3OCOC3=C2)C(F)=C1)C(O)=O
CH$IUPAC: InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)/t13-/m1/s1
CH$LINK: PUBCHEM
CID:9955578
CH$LINK: INCHIKEY
CNIGFESSDPOCKS-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER
8131188
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.733 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 316.055
MS$FOCUSED_ION: PRECURSOR_M/Z 453.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17152962.01563
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-066u-5900000000-ac4c38aba5de73886e98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.27
65.0033 C4HO- 1 65.0033 0.04
65.0397 C5H5- 1 65.0397 0.26
65.9986 C3NO- 1 65.9985 0.2
66.035 C4H4N- 1 66.0349 0.52
67.019 C4H3O- 1 67.0189 0.25
68.0142 C3H2NO- 1 68.0142 0.61
68.9982 C3HO2- 1 68.9982 -0.44
69.0346 C4H5O- 1 69.0346 0.31
71.0139 C3H3O2- 1 71.0139 0.79
76.0193 C5H2N- 2 76.0193 0.4
78.0349 C5H4N- 2 78.0349 0.3
80.0507 C5H6N- 2 80.0506 1.68
81.0222 C4H3NO- 2 81.022 1.85
81.0348 C5H5O- 2 81.0346 2
90.035 C6H4N- 2 90.0349 0.65
91.019 C6H3O- 2 91.0189 1.15
91.0302 C5H3N2- 2 91.0302 0.36
92.0142 C5H2NO- 2 92.0142 0.34
93.0347 C6H5O- 2 93.0346 0.75
93.0456 C5H5N2- 2 93.0458 -2.32
94.0299 C5H4NO- 2 94.0298 0.41
95.0138 C5H3O2- 2 95.0139 -0.12
96.0091 C4H2NO2- 2 96.0091 0.29
102.035 C7H4N- 2 102.0349 0.67
106.0299 C6H4NO- 3 106.0298 0.25
107.0377 C6H5NO- 3 107.0377 0.27
108.0455 C6H6NO- 3 108.0455 0.22
109.0169 C5H3NO2- 2 109.0169 -0.65
116.0508 C8H6N- 2 116.0506 2.1
117.0458 C7H5N2- 3 117.0458 -0.47
118.0299 C7H4NO- 3 118.0298 0.33
119.0251 C6H3N2O- 3 119.0251 -0.13
121.0295 C7H5O2- 2 121.0295 -0.23
122.0247 C6H4NO2- 3 122.0248 -0.36
132.0085 C7H2NO2- 3 132.0091 -4.24
134.0248 C7H4NO2- 3 134.0248 0.31
135.0327 C7H5NO2- 3 135.0326 0.78
136.0404 C7H6NO2- 3 136.0404 -0.32
137.036 C6H5N2O2- 3 137.0357 2.29
142.0658 C10H8N- 3 142.0662 -2.89
143.0614 C9H7N2- 3 143.0615 -0.81
144.0455 C9H6NO- 3 144.0455 -0.21
146.0247 C8H4NO2- 3 146.0248 -0.32
152.0353 C7H6NO3- 3 152.0353 -0.05
154.0538 C10H6N2- 3 154.0536 1.21
155.0613 C10H7N2- 3 155.0615 -0.94
157.0536 C10H7NO- 3 157.0533 1.76
158.0612 C10H8NO- 3 158.0611 0.32
168.0453 C11H6NO- 3 168.0455 -0.91
171.0569 C10H7N2O- 3 171.0564 2.83
182.0485 C11H6N2O- 4 182.0486 -0.09
183.0564 C11H7N2O- 4 183.0564 0.26
184.0402 C11H6NO2- 4 184.0404 -1.02
184.0644 C11H8N2O- 3 184.0642 1.11
185.0716 C11H9N2O- 4 185.072 -2.26
198.0437 C11H6N2O2- 4 198.0435 1.28
210.043 C12H6N2O2- 4 210.0435 -2.14
211.0513 C12H7N2O2- 4 211.0513 -0.09
228.0538 C12H8N2O3- 4 228.054 -0.89
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0036 4588.7 3
65.0033 15110.5 11
65.0397 12174.6 9
65.9986 116666.5 88
66.035 214711.5 162
67.019 73142 55
68.0142 31803.8 24
68.9982 3240.7 2
69.0346 12325.4 9
71.0139 9195.7 6
76.0193 32881.7 24
78.0349 176387.3 133
80.0507 2794.9 2
81.0222 5147.4 3
81.0348 5049.7 3
90.035 102449.9 77
91.019 21700.3 16
91.0302 102316.8 77
92.0142 107187.2 81
93.0347 24273.3 18
93.0456 15513.6 11
94.0299 1101471.6 834
95.0138 51789.8 39
96.0091 8630.9 6
102.035 8314.7 6
106.0299 98993.9 75
107.0377 1005321.7 762
108.0455 541902.8 410
109.0169 21824.4 16
116.0508 3429.4 2
117.0458 16302.8 12
118.0299 1317840.4 999
119.0251 361551.6 274
121.0295 3049.8 2
122.0247 10653.6 8
132.0085 2437.3 1
134.0248 214454.5 162
135.0327 29914.8 22
136.0404 62159.3 47
137.036 3950.4 2
142.0658 2915.1 2
143.0614 2841.1 2
144.0455 7093.9 5
146.0247 17020.4 12
152.0353 19919.3 15
154.0538 8394.6 6
155.0613 9268.4 7
157.0536 6226.3 4
158.0612 5313.9 4
168.0453 4856 3
171.0569 6191.3 4
182.0485 27948.4 21
183.0564 46973.6 35
184.0402 5803.9 4
184.0644 5272.5 3
185.0716 3159.1 2
198.0437 3108.2 2
210.043 7172.3 5
211.0513 22901.3 17
228.0538 3791.6 2
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